[Pw_forum] Reduced density gradient

[Davide Ceresoli]

Dear Jiayu Dai,
     I haven't included any example of RDG but I successfully
reproduced all pictures of the JCTC. It works like plot_num=0
(charge density) and you can produce an XSF file. Then open it
with XCrysden and set the isovalue as suggested in the JCTC
paper and in the documentation. You should see a 'lenticular
shape surface' for each non-bonded interaction.

Davide


On 05/17/2012 09:23 AM, jiayudai wrote:
> Dear users,
>
> It's so pleased that the new version of QE code is released, and thanks a lot.
>
> In the new version, i found that the "Reduced density gradient" (J. Chem. Theory
> Comput. 7, 625 (2011)) can be postprocessed using plot_num=9. So, is there any
> example on this new implemention?
>
> Thanks a lot.
>
> Jiayu Dai
>
>
>
> ----------------
> -------------------------------------------
> Jiayu Dai
> Department of PhysicsNational University of Defense Technology,
> Changsha, 410073, P R China
> -----------------------------------------

-- 
+--------------------------------------------------------------+
   Davide Ceresoli
   CNR Institute of Molecular Science and Technology (CNR-ISTM)
   c/o University of Milan, via Golgi 19, 20133 Milan, Italy
   Email: davide.ceresoli at istm.cnr.it
   Phone: +39-02-50314276, +39-347-1001570 (mobile)
   Skype: dceresoli
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